Optimal control of a plug flow reactor with a complex reaction mechanism

Atipat Rojnuckarin, Christodoulos A. Floudas, Herschel Rabitz, Richard A. Yetter

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Optimal control problems appear frequently in chemical reactor design. We study the application of a strategy belonging to the class known as gradient methods in function space to solve such problems by discretization of the function space and an iterative conjugate gradient algorithm. The algorithm is applied to a plug flow reactor model with various levels of reaction mechanism complexities. The examples, in which the properties of the algorithm are examined in detail, range from the control of the first-order reaction model of a hexane isomerization mechanism to the control of oscillation patterns and mechanistic re-routing in the oscillatory Belouzov-Zhabotinski reaction. The algorithm is successful in treating these highly nonlinear systems and hence provides a prospect of solving other complicated nonlinear optimal reactor control problems.

Original languageEnglish (US)
Pages (from-to)11689-11695
Number of pages7
JournalJournal of physical chemistry
Issue number45
StatePublished - 1993

All Science Journal Classification (ASJC) codes

  • General Engineering
  • Physical and Theoretical Chemistry


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